2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline

C20H15F8N3 — CID 87298685

IUPAC2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline
SMILESCc1c(N)cccc1Cn1cc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C20H15F8N3/c1-11-13(3-2-4-16(11)29)9-31-10-15(17(30-31)18(21,22)20(26,27)28)12-5-7-14(8-6-12)19(23,24)25/h2-8,10H,9,29H2,1H3
InChIKeyJCNWTBYKFDQQOR-UHFFFAOYSA-N
MW449.35 g/mol
LogP6.16
Rot. Bonds4

About 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline

2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline (PubChem CID 87298685) has the molecular formula C20H15F8N3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline
PubChem CID87298685
Molecular FormulaC20H15F8N3
Molecular Weight449.35 g/mol
Exact Mass449.11
IUPAC Name2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline
SMILESCc1c(N)cccc1Cn1cc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C20H15F8N3/c1-11-13(3-2-4-16(11)29)9-31-10-15(17(30-31)18(21,22)20(26,27)28)12-5-7-14(8-6-12)19(23,24)25/h2-8,10H,9,29H2,1H3
InChIKeyJCNWTBYKFDQQOR-UHFFFAOYSA-N
XLogP6.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 87346511
3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 87299923
3-fluoro-2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 171906268
2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 176915074
3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157326
2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline
CID 134624111
2-[[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
CID 156810321
1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-amine
CID 83203351
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline
CID 57275612
4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline
CID 87299304
[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methanol;zinc
CID 158536023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline?
The IUPAC name of 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline (CID 87298685) is 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline?
The canonical SMILES for 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline is Cc1c(N)cccc1Cn1cc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline?
The InChIKey is JCNWTBYKFDQQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F8N3/c1-11-13(3-2-4-16(11)29)9-31-10-15(17(30-31)18(21,22)20(26,27)28)12-5-7-14(8-6-12)19(23,24)25/h2-8,10H,9,29H2,1H3.
What are the key properties of 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline?
2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline has a molecular weight of 449.35 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 87298685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).